4-(4-chlorophenoxymethyl)-1,3-thiazol-2-amine

• ChemBase ID: 229715
• Molecular Formular: C10H9ClN2OS
• Molecular Mass: 240.70926
• Monoisotopic Mass: 240.0124116
• SMILES: n1c(scc1COc1ccc(Cl)cc1)N
• Canonical SMILES: Clc1ccc(cc1)OCc1csc(n1)N
• InChI: InChI=1S/C10H9ClN2OS/c11-7-1-3-9(4-2-7)14-5-8-6-15-10(12)13-8/h1-4,6H,5H2,(H2,12,13)
• InChIKey: ITWPIFDUTSFMLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-chlorophenoxymethyl)-1,3-thiazol-2-amine
• IUPAC Traditional name: 4-(4-chlorophenoxymethyl)-1,3-thiazol-2-amine
• Synonyms: 4-(4-Chloro-phenoxymethyl)-thiazol-2-ylamine

Database IDs

• MDL Number: MFCD03714542
• PubChem SID: 164285625
• PubChem CID: 3532154

CALCULATED PROPERTIES

• Acid pKa: 16.621346
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7225435
• LogD (pH = 7.4): 2.7394607
• Log P: 2.739681
• Molar Refractivity: 60.7985 cm^3
• Polarizability: 23.252739 Å^3
• Polar Surface Area: 48.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.769

Product Information

• Purity: 95%